1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole

C18H26N2O2 — CID 20721896

IUPAC1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole
SMILESCCC(C)c1ccc(OC(C)OCCn2nccc2C)cc1
InChIInChI=1S/C18H26N2O2/c1-5-14(2)17-6-8-18(9-7-17)22-16(4)21-13-12-20-15(3)10-11-19-20/h6-11,14,16H,5,12-13H2,1-4H3
InChIKeyLFGRMSQYFMBGCC-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.15
Rot. Bonds8

About 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole

1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole (PubChem CID 20721896) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole
PubChem CID20721896
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole
SMILESCCC(C)c1ccc(OC(C)OCCn2nccc2C)cc1
InChIInChI=1S/C18H26N2O2/c1-5-14(2)17-6-8-18(9-7-17)22-16(4)21-13-12-20-15(3)10-11-19-20/h6-11,14,16H,5,12-13H2,1-4H3
InChIKeyLFGRMSQYFMBGCC-UHFFFAOYSA-N
XLogP4.15
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylamino]-1,2-bis(methylamino)ethanol
CID 88574919
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 123881424
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene
CID 21363352
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole?
The IUPAC name of 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole (CID 20721896) is 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole.
What is the SMILES notation for 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole?
The canonical SMILES for 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole is CCC(C)c1ccc(OC(C)OCCn2nccc2C)cc1.
What is the InChIKey of 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole?
The InChIKey is LFGRMSQYFMBGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-14(2)17-6-8-18(9-7-17)22-16(4)21-13-12-20-15(3)10-11-19-20/h6-11,14,16H,5,12-13H2,1-4H3.
What are the key properties of 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole?
1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole has a molecular weight of 302.42 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole is sourced from PubChem (CID 20721896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).